HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12165",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=12163",
"results": [
{
"id": "mp-1519849",
"created_at": "2022-09-04T14:43:24.131945Z",
"structure_string": "K1 La1 Zr1 Fe1 O6\n1.0\n0.000000 -4.036332 -4.036332\n4.036332 0.000000 -4.036332\n4.036332 -4.036332 0.000000\nK La Zr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Fe\n0.757553 0.242447 0.242447 O\n0.242447 0.757553 0.757553 O\n0.757553 0.242447 0.757553 O\n0.242447 0.757553 0.242447 O\n0.757553 0.757553 0.242447 O\n0.242447 0.242447 0.757553 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"La",
"Zr",
"Fe",
"O"
],
"chemical_system": "Fe-K-La-O-Zr",
"density": 5.316329657067622,
"density_atomic": 0.0760342666087087,
"volume": 131.51964825888956,
"volume_molar": 7.92029834520722,
"formula_full": "K1 La1 Zr1 Fe1 O6",
"formula_reduced": "KLaZrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -80.08480624,
"energy_per_atom": -8.008480624,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.70680624,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:22.800000Z",
"spacegroup": 216
},
{
"id": "mp-1048881",
"created_at": "2022-09-04T14:43:34.981428Z",
"structure_string": "Ca2 La2 Cr2 Bi2 O12\n1.0\n5.881138 0.000000 0.000000\n0.000000 5.684345 0.000000\n0.000000 5.557992 8.193799\nCa La Cr Bi O\n2 2 2 2 12\ndirect\n0.806598 0.228822 0.252598 Ca\n0.193402 0.228822 0.752598 Ca\n0.305950 0.768014 0.249095 La\n0.694050 0.768014 0.749095 La\n0.249058 0.000518 0.500440 Cr\n0.750942 0.000518 0.000440 Cr\n0.246759 0.501082 0.998810 Bi\n0.753241 0.501082 0.498810 Bi\n0.799194 0.347834 0.766759 O\n0.036403 0.116829 0.063837 O\n0.061858 0.777133 0.438420 O\n0.563292 0.225736 0.061110 O\n0.536141 0.884437 0.435971 O\n0.294290 0.649590 0.732960 O\n0.200806 0.347834 0.266759 O\n0.963597 0.116829 0.563837 O\n0.938142 0.777133 0.938420 O\n0.436708 0.225736 0.561110 O\n0.463859 0.884437 0.935971 O\n0.705710 0.649590 0.232960 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Cr",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-Cr-La-O",
"density": 6.498025706269742,
"density_atomic": 0.07301345346222492,
"volume": 273.9221205356001,
"volume_molar": 8.247987835715351,
"formula_full": "Ca2 La2 Cr2 Bi2 O12",
"formula_reduced": "CaLaCrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -151.07199512999998,
"energy_per_atom": -7.553599756499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -138.82999513,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0006114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:18.745000Z",
"spacegroup": 7
},
{
"id": "mp-1517363",
"created_at": "2022-09-04T14:43:20.984994Z",
"structure_string": "Na1 Sr1 Ca1 Mn1 O6\n1.0\n-0.000000 -4.122374 -4.122374\n4.122374 0.000000 -4.122374\n4.122374 -4.122374 -0.000000\nNa Sr Ca Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.728157 0.271843 0.271843 O\n0.271843 0.728157 0.728157 O\n0.728157 0.271843 0.728157 O\n0.271843 0.728157 0.271843 O\n0.728157 0.728157 0.271843 O\n0.271843 0.271843 0.728157 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Na-O-Sr",
"density": 3.5747053858039077,
"density_atomic": 0.07137199449207837,
"volume": 140.11097869921383,
"volume_molar": 8.437680357480273,
"formula_full": "Na1 Sr1 Ca1 Mn1 O6",
"formula_reduced": "NaSrCaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -64.05733207,
"energy_per_atom": -6.405733207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.26733207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.728000Z",
"spacegroup": 216
},
{
"id": "mp-1521297",
"created_at": "2022-09-04T14:43:33.545042Z",
"structure_string": "Eu1 Ti1 Nb1 Sn1 O6\n1.0\n-0.000000 -4.016690 -4.016690\n4.016690 0.000000 -4.016690\n4.016690 -4.016690 0.000000\nEu Ti Nb Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Ti\n0.000000 0.000000 -0.000000 Nb\n0.250000 0.250000 0.250000 Sn\n0.747257 0.252743 0.252743 O\n0.252743 0.747257 0.747257 O\n0.747257 0.252743 0.747257 O\n0.252743 0.747257 0.252743 O\n0.747257 0.747257 0.252743 O\n0.252743 0.252743 0.747257 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Eu",
"Ti",
"Nb",
"Sn",
"O"
],
"chemical_system": "Eu-Nb-O-Sn-Ti",
"density": 6.501328192409966,
"density_atomic": 0.07715517473714871,
"volume": 129.60893464460258,
"volume_molar": 7.805232481834374,
"formula_full": "Eu1 Ti1 Nb1 Sn1 O6",
"formula_reduced": "EuTiNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -90.82187306,
"energy_per_atom": -9.082187306,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.69987305999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3183013,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:25.377000Z",
"spacegroup": 216
},
{
"id": "mp-1522851",
"created_at": "2022-09-04T14:43:24.678992Z",
"structure_string": "Ba4 Sr4 Nd4 Mn4 O24\n1.0\n8.466777 0.000000 0.000000\n0.000000 8.449868 0.000000\n0.000000 0.000000 8.463379\nBa Sr Nd Mn O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.000000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Sr\n0.252420 0.250112 0.251364 Nd\n0.747580 0.749888 0.251364 Nd\n0.747580 0.250112 0.748636 Nd\n0.252420 0.749888 0.748636 Nd\n0.748114 0.749964 0.749628 Mn\n0.251886 0.250036 0.749628 Mn\n0.251886 0.749964 0.250372 Mn\n0.748114 0.250036 0.250372 Mn\n0.977227 0.232093 0.269484 O\n0.022773 0.767907 0.269484 O\n0.022773 0.232093 0.730516 O\n0.977227 0.767907 0.730516 O\n0.276660 0.977816 0.225089 O\n0.276660 0.022184 0.774911 O\n0.723341 0.022184 0.225089 O\n0.723341 0.977816 0.774911 O\n0.232891 0.270027 0.976985 O\n0.767109 0.270027 0.023015 O\n0.232891 0.729973 0.023015 O\n0.767109 0.729973 0.976985 O\n0.522335 0.277100 0.221558 O\n0.477665 0.722900 0.221558 O\n0.477665 0.277100 0.778442 O\n0.522335 0.722900 0.778442 O\n0.225513 0.522011 0.277943 O\n0.225513 0.477989 0.722057 O\n0.774487 0.477989 0.277943 O\n0.774487 0.522011 0.722057 O\n0.279438 0.223154 0.522406 O\n0.720562 0.223154 0.477594 O\n0.279438 0.776846 0.477594 O\n0.720562 0.776846 0.522406 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ba-Mn-Nd-O-Sr",
"density": 5.705631033195775,
"density_atomic": 0.06606145819556994,
"volume": 605.4967766770003,
"volume_molar": 9.115967047187953,
"formula_full": "Ba4 Sr4 Nd4 Mn4 O24",
"formula_reduced": "BaSrNdMnO6",
"formula_anonymous": "ABCDE6",
"energy": -298.16122027,
"energy_per_atom": -7.45403050675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -275.00122027,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.520000Z",
"spacegroup": 16
},
{
"id": "mp-1517961",
"created_at": "2022-09-04T14:43:24.793467Z",
"structure_string": "Ba1 Eu1 Nb1 Sn1 O6\n1.0\n0.000000 -4.230633 -4.230633\n4.230633 0.000000 -4.230633\n4.230633 -4.230633 -0.000000\nBa Eu Nb Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Eu\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Sn\n0.761612 0.238388 0.238388 O\n0.238388 0.761612 0.761612 O\n0.761612 0.238388 0.761612 O\n0.238388 0.761612 0.238388 O\n0.761612 0.761612 0.238388 O\n0.238388 0.238388 0.761612 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Eu",
"Nb",
"Sn",
"O"
],
"chemical_system": "Ba-Eu-Nb-O-Sn",
"density": 6.544965670008166,
"density_atomic": 0.06603192318161859,
"volume": 151.44190140419408,
"volume_molar": 9.120044472180984,
"formula_full": "Ba1 Eu1 Nb1 Sn1 O6",
"formula_reduced": "BaEuNbSnO6",
"formula_anonymous": "ABCDE6",
"energy": -83.77232731,
"energy_per_atom": -8.377232731,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -79.65032731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0134971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.409000Z",
"spacegroup": 216
},
{
"id": "mp-1517346",
"created_at": "2022-09-04T14:43:19.996222Z",
"structure_string": "Sr1 Ca1 Hf1 Fe1 O6\n1.0\n0.000000 -3.997221 -3.997221\n3.997221 0.000000 -3.997221\n3.997221 -3.997221 -0.000000\nSr Ca Hf Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Hf\n-0.000000 -0.000000 -0.000000 Fe\n0.755888 0.244112 0.244112 O\n0.244112 0.755888 0.755888 O\n0.755888 0.244112 0.755888 O\n0.244112 0.755888 0.244112 O\n0.755888 0.755888 0.244112 O\n0.244112 0.244112 0.755888 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Hf",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Hf-O-Sr",
"density": 5.954399589921788,
"density_atomic": 0.07828805854861526,
"volume": 127.73340130526046,
"volume_molar": 7.692285224138463,
"formula_full": "Sr1 Ca1 Hf1 Fe1 O6",
"formula_reduced": "SrCaHfFeO6",
"formula_anonymous": "ABCDE6",
"energy": -81.08148696,
"energy_per_atom": -8.108148696,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.70348696,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0000008,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.924000Z",
"spacegroup": 216
},
{
"id": "mp-1519867",
"created_at": "2022-09-04T14:43:24.220203Z",
"structure_string": "Na1 Pr1 Dy1 Sb1 O6\n1.0\n0.000000 -4.155954 -4.155954\n4.155954 0.000000 -4.155954\n4.155954 -4.155954 0.000000\nNa Pr Dy Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Pr\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Sb\n0.737735 0.262265 0.262265 O\n0.262265 0.737735 0.737735 O\n0.737735 0.262265 0.737735 O\n0.262265 0.737735 0.262265 O\n0.737735 0.737735 0.262265 O\n0.262265 0.262265 0.737735 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Pr",
"Dy",
"Sb",
"O"
],
"chemical_system": "Dy-Na-O-Pr-Sb",
"density": 6.294026798403018,
"density_atomic": 0.06965588404845895,
"volume": 143.56288972002844,
"volume_molar": 8.645559298063684,
"formula_full": "Na1 Pr1 Dy1 Sb1 O6",
"formula_reduced": "NaPrDySbO6",
"formula_anonymous": "ABCDE6",
"energy": -72.55227039,
"energy_per_atom": -7.255227039,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.43027039,
"band_gap": 3.3035,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.734000Z",
"spacegroup": 216
},
{
"id": "mp-1520659",
"created_at": "2022-09-04T14:43:20.404376Z",
"structure_string": "K4 Ba4 Eu4 W4 O24\n1.0\n8.523656 0.000000 0.000000\n0.000000 8.533503 0.000000\n0.000000 0.000000 8.543205\nK Ba Eu W O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.000000 0.000000 K\n-0.000000 0.500000 0.000000 K\n0.500000 0.500000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.750000 0.750000 0.750000 Eu\n0.250000 0.250000 0.750000 Eu\n0.250000 0.750000 0.250000 Eu\n0.750000 0.250000 0.250000 Eu\n0.250000 0.250000 0.250000 W\n0.750000 0.750000 0.250000 W\n0.750000 0.250000 0.750000 W\n0.250000 0.750000 0.750000 W\n0.021514 0.223504 0.267515 O\n0.978486 0.776496 0.267515 O\n0.978486 0.223504 0.732485 O\n0.021514 0.776496 0.732485 O\n0.263204 0.022518 0.228140 O\n0.263204 0.977482 0.771860 O\n0.736796 0.977482 0.228140 O\n0.736796 0.022518 0.771860 O\n0.229905 0.269224 0.022642 O\n0.770095 0.269224 0.977358 O\n0.229905 0.730776 0.977358 O\n0.770095 0.730776 0.022642 O\n0.478486 0.276496 0.232485 O\n0.521514 0.723504 0.232485 O\n0.521514 0.276496 0.767515 O\n0.478486 0.723504 0.767515 O\n0.236796 0.477482 0.271860 O\n0.236796 0.522518 0.728140 O\n0.763204 0.522518 0.271860 O\n0.763204 0.477482 0.728140 O\n0.270095 0.230776 0.477358 O\n0.729905 0.230776 0.522642 O\n0.270095 0.769224 0.522642 O\n0.729905 0.769224 0.477358 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ba",
"Eu",
"W",
"O"
],
"chemical_system": "Ba-Eu-K-O-W",
"density": 6.501293437726804,
"density_atomic": 0.06437035498102942,
"volume": 621.4040611052774,
"volume_molar": 9.355456812029054,
"formula_full": "K4 Ba4 Eu4 W4 O24",
"formula_reduced": "KBaEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -333.04850859,
"energy_per_atom": -8.32621271475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -298.80850859,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.999998,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.242000Z",
"spacegroup": 48
},
{
"id": "mp-1519762",
"created_at": "2022-09-04T14:43:20.551273Z",
"structure_string": "K4 Sr4 Pr4 Mn4 O24\n1.0\n8.462235 0.000000 0.000000\n0.000000 8.431590 0.000000\n0.000000 0.000000 8.476315\nK Sr Pr Mn O\n4 4 4 4 24\ndirect\n0.500000 -0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n-0.000000 0.500000 0.000000 K\n-0.000000 0.000000 0.500000 K\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 -0.000000 Sr\n-0.000000 -0.000000 -0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.750000 0.750000 0.750000 Mn\n0.250000 0.250000 0.750000 Mn\n0.250000 0.750000 0.250000 Mn\n0.750000 0.250000 0.250000 Mn\n0.974247 0.231896 0.266214 O\n0.025753 0.768104 0.266214 O\n0.025753 0.231896 0.733786 O\n0.974247 0.768104 0.733786 O\n0.268545 0.976295 0.215379 O\n0.268545 0.023705 0.784621 O\n0.731455 0.023705 0.215379 O\n0.731455 0.976295 0.784621 O\n0.228976 0.256149 0.974814 O\n0.771024 0.256149 0.025186 O\n0.228976 0.743851 0.025186 O\n0.771024 0.743851 0.974814 O\n0.525753 0.268104 0.233786 O\n0.474247 0.731896 0.233786 O\n0.474247 0.268104 0.766214 O\n0.525753 0.731896 0.766214 O\n0.231455 0.523705 0.284621 O\n0.231455 0.476295 0.715379 O\n0.768545 0.476295 0.284621 O\n0.768545 0.523705 0.715379 O\n0.271024 0.243851 0.525186 O\n0.728976 0.243851 0.474814 O\n0.271024 0.756149 0.474814 O\n0.728976 0.756149 0.525186 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Sr",
"Pr",
"Mn",
"O"
],
"chemical_system": "K-Mn-O-Pr-Sr",
"density": 4.596905452076626,
"density_atomic": 0.06613910927330717,
"volume": 604.7858890071785,
"volume_molar": 9.105264383157413,
"formula_full": "K4 Sr4 Pr4 Mn4 O24",
"formula_reduced": "KSrPrMnO6",
"formula_anonymous": "ABCDE6",
"energy": -278.17722938,
"energy_per_atom": -6.954430734500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -255.01722938,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.490000Z",
"spacegroup": 48
},
{
"id": "mp-1520366",
"created_at": "2022-09-04T14:43:24.237933Z",
"structure_string": "Ba2 Sr2 Nb2 Sb2 O12\n1.0\n6.007623 0.015102 0.012936\n0.016514 5.990499 -0.016822\n0.019427 -0.022864 8.485559\nBa Sr Nb Sb O\n2 2 2 2 12\ndirect\n0.996277 0.019843 0.250391 Ba\n0.003723 0.980157 0.749609 Ba\n0.502834 0.525865 0.251399 Sr\n0.497166 0.474135 0.748601 Sr\n-0.000000 0.500000 -0.000000 Nb\n0.500000 0.000000 0.500000 Nb\n0.500000 0.000000 -0.000000 Sb\n-0.000000 0.500000 0.500000 Sb\n0.203885 0.235362 0.965064 O\n0.304681 0.727504 0.536980 O\n0.796115 0.764638 0.034936 O\n0.695319 0.272496 0.463020 O\n0.267097 0.699589 0.959598 O\n0.237805 0.207349 0.531178 O\n0.732903 0.300411 0.040402 O\n0.762195 0.792651 0.468822 O\n0.441665 0.976358 0.265912 O\n0.078443 0.495209 0.233196 O\n0.558335 0.023642 0.734088 O\n0.921557 0.504791 0.766804 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Nb",
"Sb",
"O"
],
"chemical_system": "Ba-Nb-O-Sb-Sr",
"density": 5.824919306661282,
"density_atomic": 0.06549261291023889,
"volume": 305.3779519746916,
"volume_molar": 9.195145058960565,
"formula_full": "Ba2 Sr2 Nb2 Sb2 O12",
"formula_reduced": "BaSrNbSbO6",
"formula_anonymous": "ABCDE6",
"energy": -151.27116732,
"energy_per_atom": -7.563558366,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.02716732,
"band_gap": 1.1307,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.490000Z",
"spacegroup": 2
},
{
"id": "mp-1520398",
"created_at": "2022-09-04T14:43:33.290466Z",
"structure_string": "Sr2 Ca2 Tb2 Bi2 O12\n1.0\n5.870877 0.004547 0.005880\n0.009468 6.038862 -0.000981\n0.016312 0.004751 8.417175\nSr Ca Tb Bi O\n2 2 2 2 12\ndirect\n0.511379 0.550580 0.249991 Sr\n0.488621 0.449420 0.750009 Sr\n0.986158 0.048844 0.248497 Ca\n0.013842 0.951156 0.751503 Ca\n0.500000 0.000000 0.000000 Tb\n0.000000 0.500000 0.500000 Tb\n0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.185429 0.203849 0.936959 O\n0.309782 0.707509 0.554334 O\n0.814571 0.796151 0.063041 O\n0.690218 0.292491 0.445666 O\n0.294871 0.696007 0.949498 O\n0.203804 0.191527 0.563849 O\n0.705129 0.303993 0.050502 O\n0.796196 0.808473 0.436151 O\n0.380058 0.966299 0.258571 O\n0.098000 0.441250 0.242059 O\n0.619942 0.033701 0.741429 O\n0.902000 0.558750 0.757941 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sr-Tb",
"density": 6.583915605275704,
"density_atomic": 0.06702037945837713,
"volume": 298.41669297651407,
"volume_molar": 8.985536651191355,
"formula_full": "Sr2 Ca2 Tb2 Bi2 O12",
"formula_reduced": "SrCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -140.71760474,
"energy_per_atom": -7.035880237000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -132.47360474,
"band_gap": 1.7765,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:29.888000Z",
"spacegroup": 2
}
]
}